N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C22H21F3N4O2 — CID 126074798

IUPACN-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1ccc(-n2c(C)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H21F3N4O2/c1-4-16-5-8-19(9-6-16)28-14(2)11-17(15(28)3)13-26-27-20-10-7-18(22(23,24)25)12-21(20)29(30)31/h5-13,27H,4H2,1-3H3/b26-13-
InChIKeyAMQWRTQCJZSEMU-ZMFRSBBQSA-N
MW430.43 g/mol
LogP6.03
Rot. Bonds6

About N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126074798) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126074798
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1ccc(-n2c(C)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H21F3N4O2/c1-4-16-5-8-19(9-6-16)28-14(2)11-17(15(28)3)13-26-27-20-10-7-18(22(23,24)25)12-21(20)29(30)31/h5-13,27H,4H2,1-3H3/b26-13-
InChIKeyAMQWRTQCJZSEMU-ZMFRSBBQSA-N
XLogP6.03
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126096443
ethyl 3-[2,5-dimethyl-3-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126078666
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 6301279
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9217087
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 3973040
N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126037561
N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074171
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126074798) is N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCc1ccc(-n2c(C)cc(/C=N\Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is AMQWRTQCJZSEMU-ZMFRSBBQSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-4-16-5-8-19(9-6-16)28-14(2)11-17(15(28)3)13-26-27-20-10-7-18(22(23,24)25)12-21(20)29(30)31/h5-13,27H,4H2,1-3H3/b26-13-.
What are the key properties of N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 430.43 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126074798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).